4-N-OCTYLOXYBIPHENYL-4'-카르복실산

4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid

HCID 2802556CAS 59748-18-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YNBBQLUKHHSKPW-UHFFFAOYSA-N
분자식: C21H26O3
평균 분자량: 326.4 g/mol
단동위원소 질량: 326.18819469

이름 및 식별자

우선 이름: 4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
IUPAC: 4-(4-octoxyphenyl)benzoic acid
현지명: 4-N-OCTYLOXYBIPHENYL-4'-카르복실산
영어명: 4-N-OCTYLOXYBIPHENYL-4'-CARBOXYLIC ACID
분자식: C21H26O3
분자량: 326.43

이름 및 동의어

59748-18-44'-(OCTYLOXY)-[1,1'-BIPHENYL]-4-CARBOXYLIC ACID4-(4-octoxyphenyl)benzoic AcidMFCD001923694'-octyloxy-4-biphenylcarboxylic acid4-n-octyloxybiphenyl-4'-carboxylic acidCHEMBL4705874-(4-octyloxyphenyl)benzoic acid4-[4-Octyloxyphenyl]benzoic acid4'-(octyloxy)biphenyl-4-carboxylic acid4'-n-Octyloxybiphenyl-4-carboxylic acid4'-(octyloxy)[1,1'-biphenyl]-4-carboxylic acid

이름 더 보기

4-N-OCTYLOXYBIPHENYL-4'-카르복실산RARECHEM AL BO 13224-Carboxy-4''-(octyloxy)-biphenyl4'-(OCTYLOXY)-4-BIPHENYLCARBOXYLIC ACID[1,1'-Biphenyl]-4-carboxylic acid, 4'-(octyloxy)-4′-n-Octyloxybiphenyl-4-carboxylic acid, CAS 59748-18-4

SCHEMBL641904SCHEMBL5030318DTXSID303843654-(4-octyloxyphenyl) benzoic acid4-octyloxybiphenyl-4'carboxylic acidBDBM50413253SBB059166STK059488

데이터베이스 식별자

CAS: 59748-18-4
PubChem CID: 2802556
DTXSID: DTXSID30384365
ChEMBL: CHEMBL470587
EC Number: 676-635-8
Nikkaji: J1.497.473C

물성

구조 계산 물성

XLogP: 6.6
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 10
무거운 원자 수: 24
형식 전하: 0
복잡도: 339

물리화학적 성질

녹는점: 183.7 · 183.7-184.6 °C
끓는 점: 483.3 · 483.3±38.0 °C(Predicted)
밀도: 1.063 · 1.063±0.06 g/cm3(Predicted)
산도 계수 (pKa): 4.28 · 4.28±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.